Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol

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	Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol
	Dong, Shijin ; Yan, Juntao ; Xu, Nan 2; Xu, Jia ; Wang, Hongyan 1
刊名	SURFACE SCIENCE
	2011-05-01
卷号	605 期号:9-10 页码:868-874
关键词	Surface modification Molecular dynamics simulation Mesoscopic simulation Carbon black Polyvinyl alcohol
ISSN号	0039-6028
通讯作者	Wang, HY
英文摘要	A novel and reasonable model of carbon black (CB) was built to investigate the surface encapsulation modification of CB particles with polyvinyl alcohol (PVA) by molecular dynamic simulation. The modification process of PVA on CB surface was intuitively exhibited, which indicated that the encapsulation films were formed by stacking PVA molecules layer by layer on the surface of CB. The dispersion stability of unmodified and modified CB particles was compared both by simulation and by scanning electron microscope graphs. The simulation results indicated that surface modification had great effect on reducing the interaction energy of CB/water interface so as to alleviate agglomeration phenomenon significantly. Moreover, the influences of PVA amount on the morphology and the compatibility of PVA/CB interface were also investigated. The amount of PVA would neither influence the arrangement of single PVA molecule nor change the orientation of the single PVA layer but only decide the thickness of the modification film. Besides, the energy analysis results indicated that a suitable thickness of PVA coating could improve the dispersion stability of CB particles. (C) 2011 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical ; Physics, Condensed Matter
研究领域[WOS]	Chemistry ; Physics
关键词[WOS]	POLY(VINYL ALCOHOL) ; NANOPARTICLES FREE ; AQUEOUS-SOLUTION ; COMPATIBILITY ; MEDIA ; POLYMERIZATION ; METHACRYLATE) ; AGGREGATION ; COMPOSITES ; ADSORPTION
收录类别	SCI
语种	英语
WOS记录号	WOS:000290050600005
公开日期	2013-11-06
内容类型	期刊论文
版本	出版稿
源URL	[http://ir.ipe.ac.cn/handle/122111/5044]
专题	过程工程研究所_多相复杂系统国家重点实验室
作者单位	1.Jilin Univ, Dept Chem, Coll Chem, Changchun 130012, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Dong, Shijin,Yan, Juntao,Xu, Nan,et al. Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol[J]. SURFACE SCIENCE,2011,605(9-10):868-874.
APA	Dong, Shijin,Yan, Juntao,Xu, Nan,Xu, Jia,&Wang, Hongyan.(2011).Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol.SURFACE SCIENCE,605(9-10),868-874.
MLA	Dong, Shijin,et al."Molecular dynamics simulation on surface modification of carbon black with polyvinyl alcohol".SURFACE SCIENCE 605.9-10(2011):868-874.